>compound Calciferol_Calciferol
#instrument UPLC Q-Tof Premier, Waters
>formula C28H44O
#smiles C=C(C1=CC=C(C2)[C@](C3)([C@@](C)([C@@](C3)([H])[C@@H](C=C[C@@H](C(C)C)C)C)CC2)[H])CCC(C1)O
#RECORD LC-ESI-QTOF_train_data/PR100476.txt
>charge 1
>ionization [M+H]+
>parentmass 397.347

>collision 5-60
87.9997 1.51
90.5064 6.202
90.5253 1.296
91.5027 2.545
98.5079 3.088
99.5113 34.59
100.0137 1.313
100.5083 13.91
101.0111 1.123
101.5049 1.567
111.02 13.18
112.0184 4.504
113.0165 1.442
121.0656 1.199
148.0521 3.063
163.0787 1.254
191.0712 4.157
207.0435 1.081
207.0688 1.439
326.9312 1.16
341.0021 1.72
341.802 1.309
356.034 1.147
356.7647 1.391
356.8112 1.213
397.1271 1.048

